Catalytic ethane dehydrogenation was studied with density functional theory (DFT) calculations to investigate the differing role of Sn in the bulk and surface of PtSn alloys on the activity, selectivity, and stability of the catalyst. Pristine Pt(111), a surface alloy of Pt₃Sn/Pt(111) and a bulk alloy of Pt₃Sn(111) were compared. Binding energies of adsorbates were weakened by Sn on both alloys. With few changes for binding geometries of adsorbates, the change in binding energies was mainly attributed to the changes in the electronic interaction due to the strain effect and/or the ligand effect from d-band theory on the alloys. Especially, the combination of ligand and strain effects on the bulk alloy made the binding energies of adsorbates generally weaker than on Pt but stronger than on the surface alloy. In the successive dehydrogenation of C₂H_x species, the activity was expected in the order of Pt > Pt₃Sn > Pt₃Sn/Pt by comparing the activation energies for ethene formation. The selectivity toward ethene was predicted using two descriptors from which the best selectivity was expected on Pt₃Sn/Pt. Sn in the bulk made the gap between the barriers for ethene desorption and further dehydrogenation comparable, whereas ethene desorption was much more favorable on Pt₃Sn/Pt. The preference for ethene formation from ethyl was also weakened on Pt₃Sn. Therefore, despite the higher Sn composition, worse selectivity was predicted for Sn-rich bulk alloy than the surface alloy, followed by Pt.

利用密度泛函理论（DFT）计算研究了乙烷催化脱氢反应，以研究锡在PtSn合金的本体和表面中对活性，选择性和稳定性的不同作用。原始的Pt（111），铂的表面合金₃锡/铂（111）和Pt的合金块₃的Sn（111）进行比较。两种合金上的Sn均会削弱吸附质的结合能。吸附物的结合几何形状几乎没有变化，结合能的变化主要归因于应变效应和/或d的配体效应引起的电子相互作用的变化。合金的带理论。特别是，配体和应变作用对整体合金的结合使得被吸附物的结合能通常弱于Pt，但强于表面合金。在C ₂ H _x物种的连续脱氢中，通过比较乙烯形成的活化能，可以预期活性为Pt> Pt ₃ Sn> Pt ₃ Sn / Pt。使用两个描述符来预测对乙烯的选择性，从中可以得出对Pt ₃ Sn / Pt的最佳选择性。主体中的锡使乙烯脱附和进一步脱氢的屏障之间的间隙可比，而Pt ₃上乙烯脱附更为有利锡/铂 在Pt ₃ Sn上，由乙基形成乙烯的偏好也减弱了。因此，尽管具有较高的Sn组成，但对于富Sn的块状合金，预测的选择性比表面合金差，其次是Pt。